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MMsINC code: MMs03532729

Type: Tautomer
Formula: C₂₃H₁₈N₂O₄

SMILES:

Oc1cc(ccc1)C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(\O)/c1ccncc1

InChI:

InChI=1/C23H18N2O4/c26-18-8-4-7-17(13-18)20-19(21(27)16-9-11-24-12-10-16)22(28)23(29)25(20)14-15-5-2-1-3-6-15/h1-13,20,26-27H,14H2/b21-19+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.016 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.01041	SlogP: 3.771	Reactive groups: 1

Topological Properties
Globularity: 0.139128	Sterimol/B1: 2.51481	Sterimol/B2: 4.40106	Sterimol/B3: 5.3915
Sterimol/B4: 7.01191	Sterimol/L: 15.1049

Surface and Volume Properties
Accessible surface: 582.074	Positive charged surface: 385.118	Negative charged surface: 196.956	Volume: 359.25
Hydrophobic surface: 416.025	Hydrophilic surface: 166.049

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03532726
PUBCHEM-ZINC06080083